MMsINC Database Search


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MMsINC code: MMs01084758

Type: Neutral
Formula: C₁₄H₁₃N₃O₂

SMILES:

Oc1c(cccc1\C=N\NC(=O)c1ccncc1)C

InChI:

InChI=1/C14H13N3O2/c1-10-3-2-4-12(13(10)18)9-16-17-14(19)11-5-7-15-8-6-11/h2-9,18H,1H3,(H,17,19)/b16-9+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.0777 kcal/mol

Physical Properties
Molecular Weight: 255.277 g/mol	logS: -2.07853	SlogP: 1.85952	Reactive groups: 0

Topological Properties
Globularity: 0.00421955	Sterimol/B1: 2.07205	Sterimol/B2: 2.12585	Sterimol/B3: 2.50579
Sterimol/B4: 6.52864	Sterimol/L: 15.835

Surface and Volume Properties
Accessible surface: 489.098	Positive charged surface: 325.344	Negative charged surface: 163.754	Volume: 243.75
Hydrophobic surface: 378.313	Hydrophilic surface: 110.785

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.